Simple, cost
effective, and useful. Meeting all criteria is a tall order.
For years I have used SYBYL. However, the current version of Spartan
contains many of the tools that one needs for a structure determination from
NMR constraints. Warren Hehre plans to add more features to the next
version. Therefore, I would recommend Spartan.
Wayne E.
Steinmetz
Carnegie Professor of
Chemistry
Woodbadge Course
Director
Chemistry
Department
Pomona College
645 North College
Avenue
Claremont, California 91711-6338
USA
phone:
1-909-621-8447
FAX:
1-909-707-7726
Email:
wsteinmetz :: pomona.edu
WWW:
pages.pomona.edu/~wsteinmetz
-----Original
Message-----
From:
Computational Chemistry List [mailto:chemistry-request :: ccl.net] On Behalf Of Axel Mathieu
Sent: Thursday, June 09,
2005 10:15
AM
To: chemistry :: ccl.net
Subject: CCL:NMR structure determination
software
Greetings
CCL’ers:
I was wondering if any of you were
willing to share your expert opinion on the type of minimal and hopefully
rather inexpensive software set-up needed to solve NMR solution structures
(including visualization). I’m currently using MOE which I really like
for all
my modeling needs but it really has too many bells and whistles for just the
NMR structure determination that we want to accomplish now.
I do understand that there exist
many algorithms to solve NMR structures – many of which are
“free” to
non-profit organizations - and I do not want to embark on a discussion of how
and which software is better. I simple want to see if there is a
()at()simple()at()
cost-effective NMR structure determination set-up for commercial
organizations.
If any of you offer such
solutions, please do not hesitate to contact me as I am
interested.
Again many thanks to the community
for the immense help,
APM